CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197119 (2539971)

Formula C₁₅H₁₆N₂O₄S

MW 320.36

InChIKey BQBOTFGKPRWYIN-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.3779

PSA 106.87

MR 82.7281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.8062

PM7_Total_Energy_ev -3788.54266

PM7_Electronic_Energy_ev -25783.81778

PM7_Dipole_Debye 4.58781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 333.04

PM7_COSMO_Volue_cubic_ang 363.04

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.730856875503858

OPENEYE_Name 2-(4-methoxyphenyl)-~{N}-(3-sulfamoylphenyl)acetamide

SMILES c1cc(cc(c1)S(=O)(=O)N)NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C15H16N2O4S/c1-21-13-7-5-11(6-8-13)9-15(18)17-12-3-2-4-14(10-12)22(16,19)20/h2-8,10H,9H2,1H3,(H,17,18)(H2,16,19,20)/f/h17H,16H2

InChI_3D 1S/C15H16N2O4S/c1-21-13-7-5-11(6-8-13)9-15(18)17-12-3-2-4-14(10-12)22(16,19)20/h2-8,10H,9H2,1H3,(H,17,18)(H2,16,19,20)

AuxInfo 1/1/N:14,1,4,7,2,3,5,6,15,8,9,10,11,12,13,16,17,18,19,20,21,22/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:22.6/rA:38nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;;s9s13;;s10s13;d13;;;s11s14;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;4.3274,-3.5101,0;5.1971,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;0,4.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;-1,3.0104,0;1,3.0104,0;6.0668,-3.5152,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;4.3252,-4.0101,0;5.6297,-1.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;-.433,4.2604,0;.433,4.2604,0;2.1662,.2456,0;

Duplicates CHEMBL5197119

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197119.sdf

Formula	C₁₅H₁₆N₂O₄S
MW	320.36
InChIKey	BQBOTFGKPRWYIN-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.3779
PSA	106.87
MR	82.7281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.8062
PM7_Total_Energy_ev	-3788.54266
PM7_Electronic_Energy_ev	-25783.81778
PM7_Dipole_Debye	4.58781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	333.04
PM7_COSMO_Volue_cubic_ang	363.04
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.730856875503858
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-(3-sulfamoylphenyl)acetamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C15H16N2O4S/c1-21-13-7-5-11(6-8-13)9-15(18)17-12-3-2-4-14(10-12)22(16,19)20/h2-8,10H,9H2,1H3,(H,17,18)(H2,16,19,20)/f/h17H,16H2
InChI_3D	1S/C15H16N2O4S/c1-21-13-7-5-11(6-8-13)9-15(18)17-12-3-2-4-14(10-12)22(16,19)20/h2-8,10H,9H2,1H3,(H,17,18)(H2,16,19,20)
AuxInfo	1/1/N:14,1,4,7,2,3,5,6,15,8,9,10,11,12,13,16,17,18,19,20,21,22/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:22.6/rA:38nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;;s9s13;;s10s13;d13;;;s11s14;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;4.3274,-3.5101,0;5.1971,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;0,4.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;-1,3.0104,0;1,3.0104,0;6.0668,-3.5152,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;4.3252,-4.0101,0;5.6297,-1.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;-.433,4.2604,0;.433,4.2604,0;2.1662,.2456,0;
Duplicates	CHEMBL5197119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197119.sdf